data_1
_audit_creation_date               2019-05-19
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;

_chemical_name_systematic
?
_chemical_formula_moiety           'C11 H11 Eu N2 O8'
_chemical_formula_sum              'C11 H11 Eu N2 O8'
_chemical_formula_weight           451.18
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 Eu -0.00847 3.77655 24.62740 19.08860 13.76030 2.92270 2.38790 0.19420 13.75460
 123.17400 2.57450008392
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.5290002823
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system        monoclinic
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 21/c'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,y+1/2,-z+1/2
 3 -x,-y,-z
 4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number        14
_cell_length_a                     9.0472(11)
_cell_length_b                     15.5089(19)
_cell_length_c                     9.4523(12)
_cell_angle_alpha                  90
_cell_angle_beta                   105.062(3)
_cell_angle_gamma                  90
_cell_volume                       1280.7(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2090
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        23.19
_cell_measurement_theta_min        2.33
_exptl_absorpt_coefficient_mu      4.945
_exptl_absorpt_correction_T_max    0.6376
_exptl_absorpt_correction_T_min    0.3381
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     SADABS,Bruker(2008)
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      2.3398
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000               872.4717
_exptl_crystal_size_max            0.28
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.1
_exptl_special_details
;
A part of disagreeable reflections have been omitted for removing 
the B alert generated by checkcif online and details refer to the 
corresponding ins file. In addtion, 2theta is omitted from 0 to 50.4
for a better quality of refinement.
;
_diffrn_reflns_av_R_equivalents    0.0000
_diffrn_reflns_av_unetI/netI       0.0533
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         0
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         0
_diffrn_reflns_number              2937
_diffrn_reflns_theta_full          25.1894
_diffrn_reflns_theta_max           25.19
_diffrn_reflns_theta_min           2.33
_diffrn_ambient_temperature        296.15
_diffrn_measured_fraction_theta_full  0.9957
_diffrn_measured_fraction_theta_max  0.9957
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                10
_reflns_limit_h_min                -10
_reflns_limit_k_max                18
_reflns_limit_k_min                0
_reflns_limit_l_max                11
_reflns_limit_l_min                0
_reflns_number_gt                  1937
_reflns_number_total               2306
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection         'Bruker APEX2'
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution      'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max           1.5096
_refine_diff_density_min           -0.9191
_refine_diff_density_rms           0.2262
_refine_ls_d_res_high              0.8350
_refine_ls_d_res_low               8.7364
_refine_ls_goodness_of_fit_ref     1.0187
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_constraints      20
_refine_ls_number_parameters       187
_refine_ls_number_reflns           2306
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0424
_refine_ls_R_factor_gt             0.0331
_refine_ls_restrained_S_all        1.0187
_refine_ls_shift/su_max            0.0000
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0351P)²+5.4742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0749
_refine_ls_wR_factor_ref           0.0786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(C9)
Uanis(O7) = Uanis(O8)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C5(H5a,H5b), C9(H9b,H9a), C10(H10a,H10b)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 C1 C 0.3131(7) 0.2592(4) 0.2457(7) 0.0150(14) Uani 1.000000 .
 C2 C 0.4908(7) 0.2631(4) 0.2948(7) 0.0170(14) Uani 1.000000 .
 C3 C 0.7914(7) 0.4659(4) 0.0683(7) 0.0167(14) Uani 1.000000 .
 C4 C 0.9059(8) 0.3932(4) 0.0872(8) 0.0226(15) Uani 1.000000 .
 H4a H 0.8951(8) 0.3657(4) -0.0072(8) 0.0271(19) Uiso 1.000000 R
 H4b H 1.0081(8) 0.4174(4) 0.1174(8) 0.0271(19) Uiso 1.000000 R
 C5 C 0.8910(9) 0.3256(5) 0.1958(8) 0.0269(12) Uani 1.000000 .
 H5a H 0.7925(9) 0.2974(5) 0.1609(8) 0.0323(14) Uiso 1.000000 R
 H5b H 0.9697(9) 0.2824(5) 0.2007(8) 0.0323(14) Uiso 1.000000 R
 C6 C 0.8010(8) 0.4081(5) 0.3844(8) 0.0297(18) Uani 1.000000 .
 H6 H 0.7092(8) 0.4277(5) 0.3235(8) 0.036(2) Uiso 1.000000 R
 C7 C 1.0241(9) 0.3430(5) 0.4637(8) 0.0325(18) Uani 1.000000 .
 H7 H 1.1116(9) 0.3109(5) 0.4661(8) 0.039(2) Uiso 1.000000 R
 C8 C 0.9899(9) 0.3835(5) 0.5779(9) 0.0346(19) Uani 1.000000 .
 H8 H 1.0497(9) 0.3835(5) 0.6741(9) 0.042(2) Uiso 1.000000 R
 C9 C 0.7698(8) 0.4725(5) 0.6114(8) 0.0269(12) Uani 1.000000 .
 H9b H 0.7337(8) 0.5261(5) 0.5613(8) 0.0323(14) Uiso 1.000000 R
 H9a H 0.8374(8) 0.4866(5) 0.7062(8) 0.0323(14) Uiso 1.000000 R
 C10 C 0.6294(10) 0.4193(5) 0.6333(9) 0.035(2) Uani 1.000000 .
 H10a H 0.5595(10) 0.4086(5) 0.5382(9) 0.042(2) Uiso 1.000000 R
 H10b H 0.6657(10) 0.3640(5) 0.6763(9) 0.042(2) Uiso 1.000000 R
 C11 C 0.5428(8) 0.4636(4) 0.7297(7) 0.0200(15) Uani 1.000000 .
 Eu1 Eu 0.40709(3) 0.380017(18) 0.00195(3) 0.01238(12) Uani 1.000000 .
 N1 N 0.9040(6) 0.3586(4) 0.3431(7) 0.0260(14) Uani 1.000000 .
 N2 N 0.8523(7) 0.4246(4) 0.5279(7) 0.0274(14) Uani 1.000000 .
 O1 O 0.5544(5) 0.3004(3) 0.2093(5) 0.0192(10) Uani 1.000000 .
 O2 O 0.2503(5) 0.2996(3) 0.1307(5) 0.0175(10) Uani 1.000000 .
 O3 O 0.2472(5) 0.2169(3) 0.3243(5) 0.0204(10) Uani 1.000000 .
 O4 O 0.5531(5) 0.2290(3) 0.4156(5) 0.0202(10) Uani 1.000000 .
 O5 O 0.6491(5) 0.4495(3) 0.0456(5) 0.0170(10) Uani 1.000000 .
 O6 O 0.8384(5) 0.5421(3) 0.0771(5) 0.0221(11) Uani 1.000000 .
 O7 O 0.4333(6) 0.4234(3) 0.7578(5) 0.0254(8) Uani 1.000000 .
 O8 O 0.5884(6) 0.5373(3) 0.7765(5) 0.0254(8) Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 C1 C2 1.554(9) . ?
 C1 Eu1 3.190(6) 4_566 ?
 C1 O2 1.256(8) . ?
 C1 O3 1.252(7) . ?
 C2 Eu1 3.179(7) 4_566 ?
 C2 O1 1.250(8) . ?
 C2 O4 1.251(8) . ?
 C3 C4 1.509(9) . ?
 C3 Eu1 2.960(6) 3_665 ?
 C3 O5 1.275(8) . ?
 C3 O6 1.252(7) . ?
 C4 H4a 0.9700 . ?
 C4 H4b 0.9700 . ?
 C4 C5 1.498(9) . ?
 C5 H5a 0.9700 . ?
 C5 H5b 0.9700 . ?
 C5 N1 1.460(9) . ?
 C6 H6 0.9300 . ?
 C6 N1 1.341(9) . ?
 C6 N2 1.339(9) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.353(11) . ?
 C7 N1 1.377(9) . ?
 C8 H8 0.9300 . ?
 C8 N2 1.368(10) . ?
 C9 H9b 0.9700 . ?
 C9 H9a 0.9700 . ?
 C9 C10 1.572(10) . ?
 C9 N2 1.428(9) . ?
 C10 H10a 0.9700 . ?
 C10 H10b 0.9700 . ?
 C10 C11 1.512(9) . ?
 C11 O7 1.256(8) . ?
 C11 O8 1.255(8) . ?
 Eu1 O1 2.405(4) . ?
 Eu1 O2 2.439(4) . ?
 Eu1 O3 2.431(4) 4_565 ?
 Eu1 O4 2.415(4) 4_565 ?
 Eu1 O5 2.378(4) . ?
 Eu1 O5 2.708(4) 3_665 ?
 Eu1 O6 2.467(4) 3_665 ?
 Eu1 O7 2.474(5) 1_554 ?
 Eu1 O8 2.447(5) 3_666 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Eu1 C1 C2 75.5(3) 4_566 . ?
 O2 C1 C2 116.0(5) . . ?
 O2 C1 Eu1 165.1(4) . 4_566 ?
 O3 C1 C2 117.3(6) . . ?
 O3 C1 Eu1 43.1(3) . 4_566 ?
 O3 C1 O2 126.7(6) . . ?
 Eu1 C2 C1 76.3(3) 4_566 . ?
 O1 C2 C1 116.1(6) . . ?
 O1 C2 Eu1 161.0(4) . 4_566 ?
 O4 C2 C1 116.2(6) . . ?
 O4 C2 Eu1 42.8(3) . 4_566 ?
 O4 C2 O1 127.7(6) . . ?
 Eu1 C3 C4 170.8(4) 3_665 . ?
 O5 C3 C4 120.2(6) . . ?
 O5 C3 Eu1 66.1(3) . 3_665 ?
 O6 C3 C4 119.1(6) . . ?
 O6 C3 Eu1 55.1(3) . 3_665 ?
 O6 C3 O5 120.6(6) . . ?
 H4a C4 C3 108.5(4) . . ?
 H4b C4 C3 108.5(4) . . ?
 H4b C4 H4a 107.5 . . ?
 C5 C4 C3 115.0(6) . . ?
 C5 C4 H4a 108.5(4) . . ?
 C5 C4 H4b 108.5(4) . . ?
 H5a C5 C4 108.7(4) . . ?
 H5b C5 C4 108.7(4) . . ?
 H5b C5 H5a 107.6 . . ?
 N1 C5 C4 114.2(6) . . ?
 N1 C5 H5a 108.7(4) . . ?
 N1 C5 H5b 108.7(4) . . ?
 N1 C6 H6 125.7(4) . . ?
 N2 C6 H6 125.7(4) . . ?
 N2 C6 N1 108.6(6) . . ?
 C8 C7 H7 126.8(5) . . ?
 N1 C7 H7 126.8(4) . . ?
 N1 C7 C8 106.4(7) . . ?
 H8 C8 C7 125.8(5) . . ?
 N2 C8 C7 108.5(7) . . ?
 N2 C8 H8 125.8(4) . . ?
 H9a C9 H9b 108.1 . . ?
 C10 C9 H9b 109.5(4) . . ?
 C10 C9 H9a 109.5(4) . . ?
 N2 C9 H9b 109.5(4) . . ?
 N2 C9 H9a 109.5(4) . . ?
 N2 C9 C10 110.9(6) . . ?
 H10a C10 C9 108.8(4) . . ?
 H10b C10 C9 108.8(4) . . ?
 H10b C10 H10a 107.7 . . ?
 C11 C10 C9 113.8(6) . . ?
 C11 C10 H10a 108.8(4) . . ?
 C11 C10 H10b 108.8(4) . . ?
 O7 C11 C10 117.5(6) . . ?
 O8 C11 C10 116.8(6) . . ?
 O8 C11 O7 125.7(6) . . ?
 C2 Eu1 C1 28.25(16) 4_565 4_565 ?
 C3 Eu1 C1 110.46(17) 3_665 4_565 ?
 C3 Eu1 C2 130.81(17) 3_665 4_565 ?
 O1 Eu1 C1 104.69(16) . 4_565 ?
 O1 Eu1 C2 88.47(15) . 4_565 ?
 O1 Eu1 C3 140.61(16) . 3_665 ?
 O2 Eu1 C1 87.59(15) . 4_565 ?
 O2 Eu1 C2 102.29(15) . 4_565 ?
 O2 Eu1 C3 97.31(16) . 3_665 ?
 O2 Eu1 O1 66.54(14) . . ?
 O3 Eu1 C1 20.58(14) 4_565 4_565 ?
 O3 Eu1 C2 48.47(15) 4_565 4_565 ?
 O3 Eu1 C3 97.29(17) 4_565 3_665 ?
 O3 Eu1 O1 110.49(16) 4_565 . ?
 O3 Eu1 O2 73.12(15) 4_565 . ?
 O4 Eu1 C1 48.00(15) 4_565 4_565 ?
 O4 Eu1 C2 20.61(15) 4_565 4_565 ?
 O4 Eu1 C3 147.46(16) 4_565 3_665 ?
 O4 Eu1 O1 71.34(15) 4_565 . ?
 O4 Eu1 O2 104.52(15) 4_565 . ?
 O4 Eu1 O3 67.24(14) 4_565 4_565 ?
 O5 Eu1 C1 119.35(15) . 4_565 ?
 O5 Eu1 C1 122.21(14) 3_665 4_565 ?
 O5 Eu1 C2 130.10(14) 3_665 4_565 ?
 O5 Eu1 C2 93.86(15) . 4_565 ?
 O5 Eu1 C3 25.50(15) 3_665 3_665 ?
 O5 Eu1 C3 98.66(16) . 3_665 ?
 O5 Eu1 O1 132.59(14) 3_665 . ?
 O5 Eu1 O1 78.51(14) . . ?
 O5 Eu1 O2 118.28(14) 3_665 . ?
 O5 Eu1 O2 140.71(14) . . ?
 O5 Eu1 O3 115.89(14) 3_665 4_565 ?
 O5 Eu1 O3 139.10(14) . 4_565 ?
 O5 Eu1 O4 79.41(14) . 4_565 ?
 O5 Eu1 O4 136.33(14) 3_665 4_565 ?
 O6 Eu1 C1 93.43(15) 3_665 4_565 ?
 O6 Eu1 C2 119.67(16) 3_665 4_565 ?
 O6 Eu1 C3 24.60(16) 3_665 3_665 ?
 O6 Eu1 O1 139.70(15) 3_665 . ?
 O6 Eu1 O2 78.86(14) 3_665 . ?
 O6 Eu1 O3 76.48(15) 3_665 4_565 ?
 O6 Eu1 O4 140.25(15) 3_665 4_565 ?
 O6 Eu1 O5 49.94(13) 3_665 3_665 ?
 O6 Eu1 O5 123.13(14) 3_665 . ?
 O7 Eu1 C1 63.07(15) 1_554 4_565 ?
 O7 Eu1 C2 61.28(15) 1_554 4_565 ?
 O7 Eu1 C3 76.74(16) 1_554 3_665 ?
 O7 Eu1 O1 137.12(15) 1_554 . ?
 O7 Eu1 O2 144.48(15) 1_554 . ?
 O7 Eu1 O3 73.01(15) 1_554 4_565 ?
 O7 Eu1 O4 71.44(15) 1_554 4_565 ?
 O7 Eu1 O5 68.83(14) 1_554 3_665 ?
 O7 Eu1 O5 74.43(15) 1_554 . ?
 O7 Eu1 O6 83.18(16) 1_554 3_665 ?
 O8 Eu1 C1 161.13(15) 3_666 4_565 ?
 O8 Eu1 C2 159.96(16) 3_666 4_565 ?
 O8 Eu1 C3 69.09(17) 3_666 3_665 ?
 O8 Eu1 O1 71.88(16) 3_666 . ?
 O8 Eu1 O2 73.95(15) 3_666 . ?
 O8 Eu1 O3 142.18(15) 3_666 4_565 ?
 O8 Eu1 O4 140.11(15) 3_666 4_565 ?
 O8 Eu1 O5 65.86(14) 3_666 3_665 ?
 O8 Eu1 O5 78.70(15) 3_666 . ?
 O8 Eu1 O6 79.41(16) 3_666 3_665 ?
 O8 Eu1 O7 132.18(15) 3_666 1_554 ?
 C6 N1 C5 126.1(6) . . ?
 C7 N1 C5 125.3(6) . . ?
 C7 N1 C6 108.6(6) . . ?
 C8 N2 C6 107.8(6) . . ?
 C9 N2 C6 124.4(6) . . ?
 C9 N2 C8 127.6(7) . . ?
 Eu1 O1 C2 120.9(4) . . ?
 Eu1 O2 C1 119.8(4) . . ?
 Eu1 O3 C1 116.4(4) 4_566 . ?
 Eu1 O4 C2 116.6(4) 4_566 . ?
 Eu1 O5 C3 164.5(4) . . ?
 Eu1 O5 C3 88.4(3) 3_665 . ?
 Eu1 O6 C3 100.3(4) 3_665 . ?
 Eu1 O7 C11 127.2(4) 1_556 . ?
 Eu1 O8 C11 135.2(4) 3_666 . ?







# END

data_2
_audit_creation_date               2019-05-19
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_chemical_name_systematic
?
_chemical_formula_moiety           'C11 H11 La N2 O8'
_chemical_formula_sum              'C11 H11 La N2 O8'
_chemical_formula_weight           438.12
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 La -0.10497 2.62773 20.57800 19.59900 11.37270 3.28719 2.94817 0.24448 18.77260
 133.12399 2.14678001404
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.250800013542
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.5290002823
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system        monoclinic
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 21/c'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,y+1/2,-z+1/2
 3 -x,-y,-z
 4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number        14
_cell_length_a                     9.035(3)
_cell_length_b                     16.026(5)
_cell_length_c                     9.680(3)
_cell_angle_alpha                  90
_cell_angle_beta                   105.395(5)
_cell_angle_gamma                  90
_cell_volume                       1351.3(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4270
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        26.571
_cell_measurement_theta_min        2.526
_exptl_absorpt_coefficient_mu      3.207
_exptl_absorpt_correction_T_max    0.7454
_exptl_absorpt_correction_T_min    0.5217
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1237 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.6999.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      2.1534
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000               848.0593
_exptl_crystal_size_max            0.28
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.1
_exptl_special_details
?
_diffrn_reflns_av_R_equivalents    0.0367
_diffrn_reflns_av_unetI/netI       0.0354
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              9800
_diffrn_reflns_theta_full          25.1984
_diffrn_reflns_theta_max           25.20
_diffrn_reflns_theta_min           2.34
_diffrn_ambient_temperature        296.15
_diffrn_measured_fraction_theta_full  0.9868
_diffrn_measured_fraction_theta_max  0.9868
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                10
_reflns_limit_h_min                -10
_reflns_limit_k_max                19
_reflns_limit_k_min                0
_reflns_limit_l_max                11
_reflns_limit_l_min                0
_reflns_number_gt                  2026
_reflns_number_total               2399
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution      'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max           1.0786
_refine_diff_density_min           -0.8918
_refine_diff_density_rms           0.1643
_refine_ls_d_res_high              0.8347
_refine_ls_d_res_low               8.7111
_refine_ls_goodness_of_fit_ref     1.1103
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_constraints      18
_refine_ls_number_parameters       199
_refine_ls_number_reflns           2399
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0376
_refine_ls_R_factor_gt             0.0272
_refine_ls_restrained_S_all        1.1103
_refine_ls_shift/su_max            0.0000
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0316P)²+3.9033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0647
_refine_ls_wR_factor_ref           0.0750
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C5(H5a,H5b), C9(H9b,H9a), C10(H10b,H10a)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8)
;
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_refinement_flags_posn
 La1 La 1.09622(3) 0.118238(15) 0.99785(3) 0.01718(11) Uani 1.000000 .
 O1 O 0.9480(4) 0.2308(2) 1.0849(4) 0.0276(8) Uani 1.000000 .
 O2 O 1.2571(4) 0.2183(2) 1.1775(4) 0.0266(8) Uani 1.000000 .
 O3 O 0.9462(4) 0.3007(2) 1.2842(4) 0.0277(8) Uani 1.000000 .
 O4 O 1.2544(4) 0.2985(2) 1.3665(4) 0.0239(8) Uani 1.000000 .
 O5 O 0.6463(4) -0.0396(2) 0.9132(4) 0.0290(8) Uani 1.000000 .
 O6 O 0.8407(4) 0.0490(2) 0.9518(4) 0.0230(7) Uani 1.000000 .
 O7 O 1.0654(5) 0.0756(2) 0.2450(4) 0.0330(9) Uani 1.000000 .
 O8 O 0.9105(5) -0.0346(2) 0.2301(4) 0.0372(10) Uani 1.000000 .
 N1 N 0.5969(5) 0.1411(3) 0.6560(5) 0.0286(10) Uani 1.000000 .
 N2 N 0.6475(5) 0.0773(3) 0.4768(5) 0.0302(10) Uani 1.000000 .
 C1 C 1.0124(6) 0.2639(3) 1.2020(5) 0.0214(10) Uani 1.000000 .
 C2 C 1.1905(6) 0.2597(3) 1.2537(5) 0.0203(10) Uani 1.000000 .
 C3 C 0.6957(6) 0.0339(3) 0.9235(5) 0.0222(11) Uani 1.000000 .
 C4 C 0.5840(6) 0.1065(3) 0.9038(6) 0.0280(12) Uani 1.000000 .
 H4a H 0.4803(6) 0.0851(3) 0.8693(6) 0.0336(14) Uiso 1.000000 R
 H4b H 0.5928(6) 0.1323(3) 0.9963(6) 0.0336(14) Uiso 1.000000 R
 C5 C 0.6094(6) 0.1726(3) 0.8005(6) 0.0287(12) Uani 1.000000 .
 H5a H 0.7105(6) 0.1967(3) 0.8382(6) 0.0345(14) Uiso 1.000000 R
 H5b H 0.5346(6) 0.2168(3) 0.7949(6) 0.0345(14) Uiso 1.000000 R
 C6 C 0.6980(6) 0.0923(3) 0.6162(6) 0.0293(12) Uani 1.000000 .
 H6 H 0.7889(6) 0.0721(3) 0.6764(6) 0.0352(14) Uiso 1.000000 R
 C7 C 0.4787(7) 0.1573(4) 0.5359(6) 0.0363(13) Uani 1.000000 .
 H7 H 0.3920(7) 0.1893(4) 0.5328(6) 0.0435(16) Uiso 1.000000 R
 C8 C 0.5111(7) 0.1184(4) 0.4237(7) 0.0404(14) Uani 1.000000 .
 H8 H 0.4523(7) 0.1194(4) 0.3290(7) 0.0484(17) Uiso 1.000000 R
 C9 C 0.7319(7) 0.0302(4) 0.3917(6) 0.0361(14) Uani 1.000000 .
 H9b H 0.7715(7) -0.0209(4) 0.4417(6) 0.0433(16) Uiso 1.000000 R
 H9a H 0.6624(7) 0.0151(4) 0.3003(6) 0.0433(16) Uiso 1.000000 R
 C10 C 0.8671(8) 0.0822(4) 0.3656(7) 0.0397(15) Uani 1.000000 .
 H10b H 0.8271(8) 0.1343(4) 0.3198(7) 0.0477(18) Uiso 1.000000 R
 H10a H 0.9377(8) 0.0954(4) 0.4574(7) 0.0477(18) Uiso 1.000000 R
 C11 C 0.9551(7) 0.0376(3) 0.2728(6) 0.0289(12) Uani 1.000000 .


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 La1 O1 2.522(3) . ?
 La1 O2 2.523(3) . ?
 La1 O3 2.512(4) 4_565 ?
 La1 O4 2.531(3) 4_565 ?
 La1 O5 2.584(4) 3_757 ?
 La1 O6 2.493(3) . ?
 La1 O6 2.756(3) 3_757 ?
 La1 O7 2.573(4) 1_556 ?
 La1 O8 2.569(4) 3_756 ?
 La1 C1 3.274(5) . ?
 La1 C2 3.298(5) . ?
 La1 C3 3.049(5) 3_757 ?
 O1 C1 1.247(6) . ?
 O2 C2 1.257(6) . ?
 O3 C1 1.262(6) . ?
 O4 C2 1.256(6) . ?
 O5 C3 1.253(6) . ?
 O6 C3 1.288(6) . ?
 O7 C11 1.258(6) . ?
 O8 C11 1.258(6) . ?
 N1 C5 1.463(7) . ?
 N1 C6 1.335(7) . ?
 N1 C7 1.378(8) . ?
 N2 C6 1.326(7) . ?
 N2 C8 1.372(8) . ?
 N2 C9 1.471(7) . ?
 C1 C2 1.555(7) . ?
 C3 C4 1.519(7) . ?
 C4 C5 1.515(7) . ?
 C7 C8 1.349(9) . ?
 C9 C10 1.553(8) . ?
 C10 C11 1.526(7) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2 La1 O1 64.83(11) . . ?
 O3 La1 O1 71.74(12) 4_565 . ?
 O3 La1 O2 108.96(12) 4_565 . ?
 O4 La1 O1 102.20(12) 4_565 . ?
 O4 La1 O2 73.28(11) 4_565 . ?
 O4 La1 O3 64.36(11) 4_565 4_565 ?
 O5 La1 O1 138.47(12) 3_757 . ?
 O5 La1 O2 77.15(11) 3_757 . ?
 O5 La1 O3 140.15(12) 3_757 4_565 ?
 O5 La1 O4 81.15(11) 3_757 4_565 ?
 O6 La1 O1 80.18(11) . . ?
 O6 La1 O1 137.73(11) 3_757 . ?
 O6 La1 O2 137.98(11) . . ?
 O6 La1 O2 116.22(11) 3_757 . ?
 O6 La1 O3 79.11(11) . 4_565 ?
 O6 La1 O3 133.57(11) 3_757 4_565 ?
 O6 La1 O4 118.93(10) 3_757 4_565 ?
 O6 La1 O4 139.88(11) . 4_565 ?
 O6 La1 O5 123.47(11) . 3_757 ?
 O6 La1 O5 48.78(10) 3_757 3_757 ?
 O7 La1 O1 71.42(12) 1_556 . ?
 O7 La1 O2 73.29(12) 1_556 . ?
 O7 La1 O3 137.28(12) 1_556 4_565 ?
 O7 La1 O4 145.27(12) 1_556 4_565 ?
 O7 La1 O5 82.56(12) 1_556 3_757 ?
 O7 La1 O6 69.25(11) 1_556 3_757 ?
 O7 La1 O6 74.02(12) 1_556 . ?
 O8 La1 O1 140.07(13) 3_756 . ?
 O8 La1 O2 143.29(12) 3_756 . ?
 O8 La1 O3 71.22(13) 3_756 4_565 ?
 O8 La1 O4 74.41(12) 3_756 4_565 ?
 O8 La1 O5 81.12(13) 3_756 3_757 ?
 O8 La1 O6 78.73(12) 3_756 . ?
 O8 La1 O6 66.50(11) 3_756 3_757 ?
 O8 La1 O7 132.57(12) 3_756 1_556 ?
 C1 La1 O1 19.91(12) . . ?
 C1 La1 O2 46.70(11) . . ?
 C1 La1 O3 88.15(12) . 4_565 ?
 C1 La1 O4 100.33(11) . 4_565 ?
 C1 La1 O5 118.59(12) . 3_757 ?
 C1 La1 O6 131.02(11) . 3_757 ?
 C1 La1 O6 94.22(11) . . ?
 C1 La1 O7 61.88(12) . 1_556 ?
 C1 La1 O8 159.05(13) . 3_756 ?
 C2 La1 O1 46.49(12) . . ?
 C2 La1 O2 19.76(11) . . ?
 C2 La1 O3 103.78(12) . 4_565 ?
 C2 La1 O4 86.96(11) . 4_565 ?
 C2 La1 O5 93.14(12) . 3_757 ?
 C2 La1 O6 118.86(11) . . ?
 C2 La1 O6 122.36(11) . 3_757 ?
 C2 La1 O7 63.54(12) . 1_556 ?
 C2 La1 O8 161.12(12) . 3_756 ?
 C2 La1 C1 27.37(12) . . ?
 C3 La1 O1 146.69(12) 3_757 . ?
 C3 La1 O2 97.58(13) 3_757 . ?
 C3 La1 O3 141.35(13) 3_757 4_565 ?
 C3 La1 O4 98.86(11) 3_757 4_565 ?
 C3 La1 O5 23.93(12) 3_757 3_757 ?
 C3 La1 O6 99.74(12) 3_757 . ?
 C3 La1 O6 24.99(11) 3_757 3_757 ?
 C3 La1 O7 76.54(12) 3_757 1_556 ?
 C3 La1 O8 70.72(14) 3_757 3_756 ?
 C3 La1 C1 130.18(13) 3_757 . ?
 C3 La1 C2 110.04(13) 3_757 . ?
 C1 O1 La1 116.5(3) . . ?
 C2 O2 La1 117.5(3) . . ?
 C1 O3 La1 121.3(3) . 4_566 ?
 C2 O4 La1 120.5(3) . 4_566 ?
 C3 O5 La1 99.3(3) . 3_757 ?
 C3 O6 La1 90.3(3) . 3_757 ?
 C3 O6 La1 164.4(3) . . ?
 C11 O7 La1 128.0(4) . 1_554 ?
 C11 O8 La1 134.0(3) . 3_756 ?
 C6 N1 C5 126.4(5) . . ?
 C7 N1 C5 126.0(5) . . ?
 C7 N1 C6 107.7(5) . . ?
 C8 N2 C6 109.0(5) . . ?
 C9 N2 C6 125.0(5) . . ?
 C9 N2 C8 125.8(5) . . ?
 O1 C1 La1 43.5(2) . . ?
 O3 C1 La1 159.8(3) . . ?
 O3 C1 O1 126.0(5) . . ?
 C2 C1 La1 77.2(3) . . ?
 C2 C1 O1 117.9(4) . . ?
 C2 C1 O3 116.1(4) . . ?
 O2 C2 La1 42.7(2) . . ?
 O4 C2 La1 163.9(3) . . ?
 O4 C2 O2 126.2(5) . . ?
 C1 C2 La1 75.5(3) . . ?
 C1 C2 O2 116.7(4) . . ?
 C1 C2 O4 117.1(4) . . ?
 O5 C3 La1 56.8(3) . 3_757 ?
 O6 C3 La1 64.7(2) . 3_757 ?
 O6 C3 O5 121.0(4) . . ?
 C4 C3 La1 171.5(3) . 3_757 ?
 C4 C3 O5 119.9(4) . . ?
 C4 C3 O6 119.1(4) . . ?
 C5 C4 C3 114.0(4) . . ?
 C4 C5 N1 113.7(4) . . ?
 N2 C6 N1 108.8(5) . . ?
 C8 C7 N1 107.9(5) . . ?
 C7 C8 N2 106.6(5) . . ?
 C10 C9 N2 111.3(5) . . ?
 C11 C10 C9 113.6(5) . . ?
 O8 C11 O7 125.3(5) . . ?
 C10 C11 O7 117.8(5) . . ?
 C10 C11 O8 116.9(5) . . ?















_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{a1c85c24-7b44-4efb-b966-9f360ad451ad}' y y y
'{bd79e479-fb57-459d-8b0a-52945849a786}' n ? y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{a1c85c24-7b44-4efb-b966-9f360ad451ad}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_cif.paper_type
 CE



_publcif_funding_html
;<span class="funder">
<span class="fundref-name" data-id="">the Education Department of Henan
 Province Natural Science Research Program</span>
<span class="fundref-subname" data-id=""></span> 
(<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. 
<span class="fundref-grant-id">18B150029</span></span>); 
</span>
<span class="funder">
<span class="fundref-name" data-id="">Key Scientific and Technological
 Research Projects in Henan Province</span>
<span class="fundref-subname" data-id=""></span> 
(<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. 
<span class="fundref-grant-id">192102210028</span></span>); 
</span>
<span class="funder">
<span class="fundref-name" data-id="">the National Natural Science
 Foundation of China</span>
<span class="fundref-subname" data-id=""></span> 
(<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. 
<span class="fundref-grant-id">51602358</span></span>).
</span>
;
